(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide

C25H39N5O3 — CID 87639285

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCN(C)Cc1ccc2nc([C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C25H39N5O3/c1-25(2,3)22(23-26-20-11-10-18(14-29(4)5)13-21(20)27-23)28-24(32)19(15-30(33)16-31)12-17-8-6-7-9-17/h10-11,13,16-17,19,22,33H,6-9,12,14-15H2,1-5H3,(H,26,27)(H,28,32)/t19-,22-/m1/s1
InChIKeyCXIWBYCPCPOJIN-DENIHFKCSA-N
MW457.62 g/mol
LogP3.87
Rot. Bonds10

About (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 87639285) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID87639285
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCN(C)Cc1ccc2nc([C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C25H39N5O3/c1-25(2,3)22(23-26-20-11-10-18(14-29(4)5)13-21(20)27-23)28-24(32)19(15-30(33)16-31)12-17-8-6-7-9-17/h10-11,13,16-17,19,22,33H,6-9,12,14-15H2,1-5H3,(H,26,27)(H,28,32)/t19-,22-/m1/s1
InChIKeyCXIWBYCPCPOJIN-DENIHFKCSA-N
XLogP3.87
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide (CID 87639285) is (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide is CN(C)Cc1ccc2nc([C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)[nH]c2c1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is CXIWBYCPCPOJIN-DENIHFKCSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-25(2,3)22(23-26-20-11-10-18(14-29(4)5)13-21(20)27-23)28-24(32)19(15-30(33)16-31)12-17-8-6-7-9-17/h10-11,13,16-17,19,22,33H,6-9,12,14-15H2,1-5H3,(H,26,27)(H,28,32)/t19-,22-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 457.62 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 87639285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).